| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Atomic Cluster Expansion for Accurate Simulations of Interfaces |
| Author(s) |
Ralf Drautz |
| On-Site Speaker (Planned) |
Ralf Drautz |
| Abstract Scope |
Recent progress in machine learning potentials enabled an accurate portrayal of the interplay between atomic chemistry and local atomic geometry in simulations with thousands or millions of atoms. This is particularly important for insight into interfaces, where broad considerations based on symmetry, atomic size or bandfilling often are hardly conclusive. In my presentation I will briefly discuss the Atomic Cluster Expansion and illustrate its parameterization, accuracy and efficiency. I will then show applications to interface structure, segregation and defect phase/complexion formation for a number of metallic materials. I will further discuss examples involving interstitial atoms like hydrogen and boron and their contribution to interface chemistry and structure. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Thin Films and Interfaces, Machine Learning |